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Chemical ID: 6135105
Chemical ID:
6135105
Name [?]:
N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1ccc(cc1)CCN2C(=O)CC(SC2=Nc3ccccc3)C(=O)Nc4ccccc4OC
InChi [?]:
InChI=1/C27H27N3O4S/c1-33-21-14-12-19(13-15-21)16-17-30-25(31)18-24(35-27(30)28-20-8-4-3-5-9-20)26(32)29-22-10-6-7-11-23(22)34-2/h3-15,24H,16-18H2,1-2H3,(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,35,22,21,23,30,31,20,24,29,32,5,7,4,8,9,10,14,6,19,3,28,33,15,12,25,17,18,27,11,13,26,2,34,16/E:(4,5)(8,9)(12,13)(14,15)/rA:35cCOCCCCCCCCNCOCCSCNCCCCCCCONCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s12;s14;s15;s11s16;w17;s18;s19;d20;s21;d22;d19s23;s15;d25;s25;s27;s28;d29;s30;d31;d28s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8151 |
Area: | 712.08 |
Solvation: | -5.98689 |
Coulombic: | -58.6395 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 489.587 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.56 |
LogP (Chemaxon): | 5.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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